1,10-Diiododecane

Introduction

CAS No. :	16355-92-3	MDL No. :	MFCD00001086
Formula :	C10H20I2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKJCTZAIDVFHCX-UHFFFAOYSA-N
M.W :	394.07	Pubchem ID :	85378
Synonyms :		Chemical Name :	1,10-Diiododecane

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.11
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.66
Log Po/w (XLOGP3) :	6.81
Log Po/w (WLOGP) :	4.98
Log Po/w (MLOGP) :	5.02
Log Po/w (SILICOS-IT) :	5.37
Consensus Log Po/w :	5.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.98
Solubility :	0.000413 mg/ml ; 0.00000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.62
Solubility :	0.000095 mg/ml ; 0.000000241 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000694 mg/ml ; 0.00000176 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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